SEAMM: A Simulation Environment for Atomistic and Molecular Modeling

TL;DR

SEAMM is an open-source Python-based simulation environment that simplifies setting up, executing, and analyzing molecular simulations through graphical workflows, enhancing reproducibility, collaboration, and interoperability in computational science.

Contribution

It introduces a user-friendly graphical interface and workflow system for molecular simulations, improving accessibility, reproducibility, and collaboration in computational molecular science.

Findings

Facilitates interoperability among various simulation tools.

Enables shareable and reproducible workflows.

Provides a browser-based dashboard for results visualization.

Abstract

The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations. The graphical interface reduces the entry barrier for the use of new simulation tools, facilitating the interoperability of a wide range of simulation tools available to solve complex scientific and engineering problems in computational molecular science. Workflows are represented graphically by user-friendly flowcharts which are shareable and reproducible. When a flowchart is executed within the SEAMM environment, all results, as well as metadata describing the workflow and codes used, are saved in a datastore that can be viewed using a browser-based dashboard, which allows collaborators to view the results and use the flowcharts to extend the results. SEAMM is a powerful productivity and collaboration tool that enables interoperability between simulation codes and ensures reproducibility and transparency in scientific research.